2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 420031
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H31ClN4O/c1-22(2,3)16-27-10-9-26(15-20(27)8-11-28)14-17-12-24-21(25-13-17)18-4-6-19(23)7-5-18/h4-7,12-13,20,28H,8-11,14-16H2,1-3H3
• InChIKey: UYRROJFNQPSPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7102874
• LogD (pH = 7.4): 2.44306
• Log P: 3.821441
• 摩尔折射率: 126.5012 cm^3
• 极化性: 45.724125 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -2.82
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7